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Pr4Y2Sn3O2

Alexandria ALEX

Alex-ID: agm004489263 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4Y2Sn3O2
Alex-ID
agm004489263
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
299.73
ų
Cell a
4.8414
Å
Cell b
4.8414
Å
Cell c
13.2381
Å
α angle
100.54
°
β angle
100.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Y2Sn3O2
Pr
4.00 · 36.4%
Y
2.00 · 18.2%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-1.5749
eV/atom
Corrected total energy
-71.3102
eV
Raw total energy
-69.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1377
eV
DOS at Fermi level
5.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Pr4Sn3 Pr5Sn3 Pr3Y2Sn3 Y2O3

Computed at

2022-06-18 06:15:43.100041

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004489263).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004489263
data_agm004489263
_cell_length_a     4.84137
_cell_length_b     4.84137
_cell_length_c     13.23807
_cell_angle_alpha  100.53627
_cell_angle_beta   100.53627
_cell_angle_gamma  90.00000
_cell_volume       299.73094
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.41585 0.91585 0.83170 1.00000
  Pr2 Pr 0.91585 0.41585 0.83170 1.00000
  Pr3 Pr 0.08415 0.58415 0.16830 1.00000
  Pr4 Pr 0.58415 0.08415 0.16830 1.00000
  Y1 Y 0.30480 0.30480 0.60960 1.00000
  Y2 Y 0.69520 0.69520 0.39040 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.18059 0.18059 0.36117 1.00000
  Sn3 Sn 0.81941 0.81941 0.63883 1.00000
  O1 O 0.39288 0.39288 0.78576 1.00000
  O2 O 0.60712 0.60712 0.21424 1.00000
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